2020
DOI: 10.1002/qua.26495
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Quantum embedding electronic structure methods

Abstract: This editorial serves as an introduction to a series of 10 papers collected under the special issue "Quantum Embedding Electronic Structure Methods." The idea to assemble a special issue came during a symposium at the Spring 2019 meeting of the American Chemical Society where we (Adam and Michele) organized a Physical Chemistry symposium bearing the same name as the special issue. The symposium ran for the entire week and featured many flavors of embedding: from density embedding to embedding within lattice mo… Show more

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Cited by 22 publications
(21 citation statements)
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References 133 publications
(195 reference statements)
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“…Projection-Based Embedding. There are many different flavors of QM/QM embedding methods, 70 ranging in complexity from the subtractive "ONIOM" approach 71 to inverse schemes. 72,73 Methods of intermediate complexity include frozen density embedding, [74][75][76] which is closely related to subsystem DFT, 77 and projection-based embedding.…”
Section: Theorymentioning
confidence: 99%
See 1 more Smart Citation
“…Projection-Based Embedding. There are many different flavors of QM/QM embedding methods, 70 ranging in complexity from the subtractive "ONIOM" approach 71 to inverse schemes. 72,73 Methods of intermediate complexity include frozen density embedding, [74][75][76] which is closely related to subsystem DFT, 77 and projection-based embedding.…”
Section: Theorymentioning
confidence: 99%
“…There are many different flavors of QM/QM embedding methods, ranging in complexity from the subtractive “ONIOM” approach to inverse schemes. , Methods of intermediate complexity include frozen density embedding, which is closely related to subsystem DFT, and projection-based embedding. Underlying each of these methods is the idea of applying a higher level of QM theory to a small region of interest while the environment is described at a lower level of theory.…”
Section: Theorymentioning
confidence: 99%
“…By contrast, (semi-) empirical models are usually applied to model the protein effect on cofactor excitation energies. Over the past few decades, a wide variety of embedding methods has emerged for this purpose, and we refer the reader to extensive reviews covering this field. …”
Section: Introductionmentioning
confidence: 99%
“…Quantum embedding has emerged over the last two decades as a viable strategy for modelling strong electron correlation in large molecules and extended systems [1]. The purpose of an embedding procedure is to replace the original full-size problem, for which an accurate solution to the Schrödinger equation is out of reach, by one or several simpler problems that preserve only a fragment of the original system.…”
Section: Introductionmentioning
confidence: 99%
“…The mathematical construction of the bath depends on the the choice of basic variable in the embedding procedure. Obviously, this choice is not unique, which explains the diversity of embedding schemes in the literature [1]. In the well-established dynamical mean-field theory (DMFT) [2][3][4][5][6], the so-called local Green function, which is evaluated on the impurity, is the quantity of interest.…”
Section: Introductionmentioning
confidence: 99%